vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:49:42 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.224 0.525 0.341- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.641 0.643 0.472- 53 1.10 52 1.10 13 1.85 12 1.86 5 0.547 0.585 0.488- 56 1.11 57 1.12 55 1.12 12 1.84 6 0.586 0.777 0.472- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.178 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.49 43 1.50 18 1.64 25 1.75 10 0.455 0.472 0.368- 44 1.51 45 1.52 27 1.72 25 1.75 11 0.383 0.419 0.501- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.601 0.579 0.429- 22 1.64 21 1.67 5 1.84 4 1.86 13 0.634 0.728 0.426- 24 1.66 23 1.67 4 1.85 6 1.87 14 0.627 0.423 0.420- 64 1.49 63 1.49 22 1.66 28 1.73 15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.291 0.521 0.201- 33 0.98 7 1.65 18 0.317 0.509 0.370- 9 1.64 7 1.65 19 0.202 0.560 0.166- 40 0.97 8 1.68 20 0.142 0.595 0.287- 41 0.97 8 1.67 21 0.593 0.586 0.319- 54 0.99 12 1.67 22 0.618 0.502 0.448- 12 1.64 14 1.66 23 0.630 0.716 0.316- 61 0.97 13 1.67 24 0.682 0.770 0.442- 62 0.97 13 1.66 25 0.402 0.473 0.416- 10 1.75 9 1.75 11 1.76 26 0.355 0.458 0.586- 48 1.02 49 1.02 11 1.72 27 0.468 0.556 0.361- 50 1.01 51 1.02 10 1.72 28 0.581 0.372 0.439- 14 1.73 15 1.76 16 1.76 29 0.593 0.387 0.632- 69 1.02 70 1.02 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73 31 0.213 0.497 0.399- 1 1.10 32 0.232 0.576 0.365- 1 1.10 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.358- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.192- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.114 0.582 0.313- 20 0.97 42 0.385 0.557 0.284- 9 1.49 43 0.369 0.596 0.436- 9 1.50 44 0.482 0.425 0.425- 10 1.51 45 0.460 0.449 0.272- 10 1.52 46 0.352 0.370 0.460- 11 1.49 47 0.423 0.386 0.539- 11 1.49 48 0.323 0.475 0.574- 26 1.02 49 0.371 0.489 0.629- 26 1.02 50 0.497 0.565 0.330- 27 1.01 51 0.466 0.578 0.422- 27 1.02 52 0.632 0.642 0.544- 4 1.10 53 0.675 0.624 0.460- 4 1.10 54 0.606 0.627 0.293- 21 0.99 55 0.546 0.579 0.562- 5 1.12 56 0.534 0.539 0.457- 5 1.11 57 0.528 0.630 0.467- 5 1.12 58 0.585 0.828 0.442- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.637 0.754 0.278- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.638 0.419 0.324- 14 1.49 64 0.666 0.404 0.475- 14 1.49 65 0.520 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.554- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.647- 29 1.02 70 0.620 0.358 0.646- 29 1.02 71 0.622 0.271 0.268- 30 1.02 72 0.606 0.222 0.354- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.224126540 0.525235460 0.340651850 0.276151260 0.395058500 0.291971610 0.145933360 0.453979630 0.241934070 0.640535920 0.642939260 0.472081180 0.547340010 0.584752790 0.488265500 0.586148420 0.777486200 0.471762320 0.277992340 0.488245680 0.298818260 0.177504510 0.533705640 0.259761330 0.368761090 0.537694400 0.374269560 0.455351610 0.472307160 0.367921050 0.383169160 0.419040950 0.500662540 0.601044080 0.578914650 0.429366760 0.634278330 0.728434910 0.426488520 0.627190280 0.423060330 0.420150430 0.561976580 0.322587210 0.350006620 0.557063310 0.368371450 0.545452120 0.290624820 0.521073100 0.200912900 0.317404870 0.509087120 0.370215170 0.201974730 0.559835740 0.165577270 0.142085570 0.594706040 0.286777800 0.593053860 0.585679930 0.319422480 0.617693020 0.501908220 0.447813280 0.629528580 0.716313090 0.316428920 0.681583780 0.769670170 0.442294400 0.402196120 0.472926930 0.415605990 0.354539920 0.458106540 0.585685260 0.467948140 0.555798390 0.361181020 0.581497010 0.371996250 0.438884250 0.592514830 0.387240970 0.631827500 0.596974480 0.259947950 0.312527030 0.212564970 0.496611690 0.399150710 0.232040000 0.576040670 0.364814310 0.265146240 0.541438630 0.170264180 0.270972140 0.371994540 0.357777420 0.307856320 0.375958910 0.265202150 0.249377890 0.377987430 0.247252280 0.119411570 0.460203710 0.191919080 0.130393940 0.436302620 0.304165220 0.168313230 0.414119660 0.218377690 0.183402420 0.582714160 0.122240090 0.113709010 0.582275130 0.312908860 0.385176770 0.557058330 0.284382150 0.368604350 0.596355580 0.436263710 0.482139540 0.424812210 0.424530410 0.459672440 0.448602370 0.271703920 0.352027990 0.370114000 0.459771100 0.423423320 0.385951160 0.538629220 0.322929120 0.474631860 0.573955230 0.370810300 0.488720070 0.629283680 0.496943370 0.565299680 0.329517660 0.466069070 0.578025720 0.421985480 0.632492180 0.641893510 0.543931150 0.674525840 0.623894010 0.460299680 0.605589240 0.626934120 0.292881820 0.546023390 0.578520140 0.562138650 0.534062290 0.538814980 0.456751580 0.528292600 0.630008950 0.467285360 0.585419290 0.827894740 0.442362730 0.588171370 0.783217090 0.544650300 0.554000810 0.753601840 0.456617540 0.637318230 0.753790650 0.278422960 0.681669170 0.804139110 0.487521610 0.638392180 0.419020530 0.323521480 0.666247370 0.403644880 0.475400200 0.520290570 0.290686530 0.382922490 0.553805410 0.365618020 0.270762740 0.520276450 0.418006580 0.553724810 0.539647930 0.299051120 0.556841560 0.598631920 0.435947130 0.647206400 0.619556310 0.358138020 0.645722210 0.621600790 0.271083270 0.268315700 0.606493990 0.222075010 0.353715610 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.22412654 0.52523546 0.34065185 0.27615126 0.39505850 0.29197161 0.14593336 0.45397963 0.24193407 0.64053592 0.64293926 0.47208118 0.54734001 0.58475279 0.48826550 0.58614842 0.77748620 0.47176232 0.27799234 0.48824568 0.29881826 0.17750451 0.53370564 0.25976133 0.36876109 0.53769440 0.37426956 0.45535161 0.47230716 0.36792105 0.38316916 0.41904095 0.50066254 0.60104408 0.57891465 0.42936676 0.63427833 0.72843491 0.42648852 0.62719028 0.42306033 0.42015043 0.56197658 0.32258721 0.35000662 0.55706331 0.36837145 0.54545212 0.29062482 0.52107310 0.20091290 0.31740487 0.50908712 0.37021517 0.20197473 0.55983574 0.16557727 0.14208557 0.59470604 0.28677780 0.59305386 0.58567993 0.31942248 0.61769302 0.50190822 0.44781328 0.62952858 0.71631309 0.31642892 0.68158378 0.76967017 0.44229440 0.40219612 0.47292693 0.41560599 0.35453992 0.45810654 0.58568526 0.46794814 0.55579839 0.36118102 0.58149701 0.37199625 0.43888425 0.59251483 0.38724097 0.63182750 0.59697448 0.25994795 0.31252703 0.21256497 0.49661169 0.39915071 0.23204000 0.57604067 0.36481431 0.26514624 0.54143863 0.17026418 0.27097214 0.37199454 0.35777742 0.30785632 0.37595891 0.26520215 0.24937789 0.37798743 0.24725228 0.11941157 0.46020371 0.19191908 0.13039394 0.43630262 0.30416522 0.16831323 0.41411966 0.21837769 0.18340242 0.58271416 0.12224009 0.11370901 0.58227513 0.31290886 0.38517677 0.55705833 0.28438215 0.36860435 0.59635558 0.43626371 0.48213954 0.42481221 0.42453041 0.45967244 0.44860237 0.27170392 0.35202799 0.37011400 0.45977110 0.42342332 0.38595116 0.53862922 0.32292912 0.47463186 0.57395523 0.37081030 0.48872007 0.62928368 0.49694337 0.56529968 0.32951766 0.46606907 0.57802572 0.42198548 0.63249218 0.64189351 0.54393115 0.67452584 0.62389401 0.46029968 0.60558924 0.62693412 0.29288182 0.54602339 0.57852014 0.56213865 0.53406229 0.53881498 0.45675158 0.52829260 0.63000895 0.46728536 0.58541929 0.82789474 0.44236273 0.58817137 0.78321709 0.54465030 0.55400081 0.75360184 0.45661754 0.63731823 0.75379065 0.27842296 0.68166917 0.80413911 0.48752161 0.63839218 0.41902053 0.32352148 0.66624737 0.40364488 0.47540020 0.52029057 0.29068653 0.38292249 0.55380541 0.36561802 0.27076274 0.52027645 0.41800658 0.55372481 0.53964793 0.29905112 0.55684156 0.59863192 0.43594713 0.64720640 0.61955631 0.35813802 0.64572221 0.62160079 0.27108327 0.26831570 0.60649399 0.22207501 0.35371561 position of ions in cartesian coordinates (Angst): 6.72379620 10.50470920 5.10977775 8.28453780 7.90117000 4.37957415 4.37800080 9.07959260 3.62901105 19.21607760 12.85878520 7.08121770 16.42020030 11.69505580 7.32398250 17.58445260 15.54972400 7.07643480 8.33977020 9.76491360 4.48227390 5.32513530 10.67411280 3.89641995 11.06283270 10.75388800 5.61404340 13.66054830 9.44614320 5.51881575 11.49507480 8.38081900 7.50993810 18.03132240 11.57829300 6.44050140 19.02834990 14.56869820 6.39732780 18.81570840 8.46120660 6.30225645 16.85929740 6.45174420 5.25009930 16.71189930 7.36742900 8.18178180 8.71874460 10.42146200 3.01369350 9.52214610 10.18174240 5.55322755 6.05924190 11.19671480 2.48365905 4.26256710 11.89412080 4.30166700 17.79161580 11.71359860 4.79133720 18.53079060 10.03816440 6.71719920 18.88585740 14.32626180 4.74643380 20.44751340 15.39340340 6.63441600 12.06588360 9.45853860 6.23408985 10.63619760 9.16213080 8.78527890 14.03844420 11.11596780 5.41771530 17.44491030 7.43992500 6.58326375 17.77544490 7.74481940 9.47741250 17.90923440 5.19895900 4.68790545 6.37694910 9.93223380 5.98726065 6.96120000 11.52081340 5.47221465 7.95438720 10.82877260 2.55396270 8.12916420 7.43989080 5.36666130 9.23568960 7.51917820 3.97803225 7.48133670 7.55974860 3.70878420 3.58234710 9.20407420 2.87878620 3.91181820 8.72605240 4.56247830 5.04939690 8.28239320 3.27566535 5.50207260 11.65428320 1.83360135 3.41127030 11.64550260 4.69363290 11.55530310 11.14116660 4.26573225 11.05813050 11.92711160 6.54395565 14.46418620 8.49624420 6.36795615 13.79017320 8.97204740 4.07555880 10.56083970 7.40228000 6.89656650 12.70269960 7.71902320 8.07943830 9.68787360 9.49263720 8.60932845 11.12430900 9.77440140 9.43925520 14.90830110 11.30599360 4.94276490 13.98207210 11.56051440 6.32978220 18.97476540 12.83787020 8.15896725 20.23577520 12.47788020 6.90449520 18.16767720 12.53868240 4.39322730 16.38070170 11.57040280 8.43207975 16.02186870 10.77629960 6.85127370 15.84877800 12.60017900 7.00928040 17.56257870 16.55789480 6.63544095 17.64514110 15.66434180 8.16975450 16.62002430 15.07203680 6.84926310 19.11954690 15.07581300 4.17634440 20.45007510 16.08278220 7.31282415 19.15176540 8.38041060 4.85282220 19.98742110 8.07289760 7.13100300 15.60871710 5.81373060 5.74383735 16.61416230 7.31236040 4.06144110 15.60829350 8.36013160 8.30587215 16.18943790 5.98102240 8.35262340 17.95895760 8.71894260 9.70809600 18.58668930 7.16276040 9.68583315 18.64802370 5.42166540 4.02473550 18.19481970 4.44150020 5.30573415 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563063. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8031. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2424 Maximum index for augmentation-charges 1420 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1450308E+04 (-0.4425115E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21053.66206511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49939467 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01536243 eigenvalues EBANDS = -1104.14606401 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.30805700 eV energy without entropy = 1450.29269457 energy(sigma->0) = 1450.30293619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220128E+04 (-0.1145767E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21053.66206511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49939467 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00801279 eigenvalues EBANDS = -2324.26674345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.18002792 eV energy without entropy = 230.17201513 energy(sigma->0) = 230.17735699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5919737E+03 (-0.5874367E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21053.66206511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49939467 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02644450 eigenvalues EBANDS = -2916.25889779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.79369471 eV energy without entropy = -361.82013921 energy(sigma->0) = -361.80250954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7065429E+02 (-0.7039263E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21053.66206511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49939467 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01979214 eigenvalues EBANDS = -2986.90653275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.44798204 eV energy without entropy = -432.46777418 energy(sigma->0) = -432.45457942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1599271E+01 (-0.1596244E+01) number of electron 183.9999935 magnetization augmentation part 8.2744705 magnetization Broyden mixing: rms(total) = 0.42623E+01 rms(broyden)= 0.42599E+01 rms(prec ) = 0.44218E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21053.66206511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49939467 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02002806 eigenvalues EBANDS = -2988.50603954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.04725291 eV energy without entropy = -434.06728097 energy(sigma->0) = -434.05392893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4565231E+02 (-0.1484696E+02) number of electron 183.9999949 magnetization augmentation part 6.3750671 magnetization Broyden mixing: rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21481.55793309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.65835588 PAW double counting = 10137.77849485 -9992.28522253 entropy T*S EENTRO = 0.03503828 eigenvalues EBANDS = -2535.01685743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.39494161 eV energy without entropy = -388.42997989 energy(sigma->0) = -388.40662104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3416851E+01 (-0.1257176E+01) number of electron 183.9999951 magnetization augmentation part 6.0920617 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 1.2886 1.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21623.70706986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.72721365 PAW double counting = 15049.36189729 -14904.58410338 entropy T*S EENTRO = 0.02978872 eigenvalues EBANDS = -2396.79899951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.97809067 eV energy without entropy = -385.00787939 energy(sigma->0) = -384.98802024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1446611E+01 (-0.2106860E+00) number of electron 183.9999950 magnetization augmentation part 6.1820901 magnetization Broyden mixing: rms(total) = 0.43064E+00 rms(broyden)= 0.43058E+00 rms(prec ) = 0.45033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.2573 1.0714 1.0714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21698.69984873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.71794241 PAW double counting = 17303.03187176 -17158.47591222 entropy T*S EENTRO = 0.03894808 eigenvalues EBANDS = -2324.13766359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53147986 eV energy without entropy = -383.57042794 energy(sigma->0) = -383.54446256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5539427E+00 (-0.9350541E-01) number of electron 183.9999950 magnetization augmentation part 6.1602243 magnetization Broyden mixing: rms(total) = 0.10529E+00 rms(broyden)= 0.10515E+00 rms(prec ) = 0.12541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.3267 1.0587 1.0587 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21781.84829303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.74184198 PAW double counting = 18954.41192757 -18810.14877297 entropy T*S EENTRO = 0.03694402 eigenvalues EBANDS = -2244.16436718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97753718 eV energy without entropy = -383.01448120 energy(sigma->0) = -382.98985186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7260149E-01 (-0.1218798E-01) number of electron 183.9999950 magnetization augmentation part 6.1493541 magnetization Broyden mixing: rms(total) = 0.93939E-01 rms(broyden)= 0.93888E-01 rms(prec ) = 0.11085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 2.2891 1.1779 0.9610 0.9509 0.9509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21803.07308099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37009106 PAW double counting = 19072.82322555 -18928.54544173 entropy T*S EENTRO = 0.05657738 eigenvalues EBANDS = -2223.52948940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90493570 eV energy without entropy = -382.96151308 energy(sigma->0) = -382.92379482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1017101E-01 (-0.1761094E-01) number of electron 183.9999951 magnetization augmentation part 6.1429258 magnetization Broyden mixing: rms(total) = 0.10538E+00 rms(broyden)= 0.10513E+00 rms(prec ) = 0.12191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2051 2.1786 1.6385 1.0616 1.0616 0.6452 0.6452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21815.04269149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54565609 PAW double counting = 19059.27896606 -18914.95099321 entropy T*S EENTRO = 0.04562386 eigenvalues EBANDS = -2211.76450843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89476469 eV energy without entropy = -382.94038855 energy(sigma->0) = -382.90997264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3891717E-01 (-0.6869315E-02) number of electron 183.9999950 magnetization augmentation part 6.1442644 magnetization Broyden mixing: rms(total) = 0.46672E-01 rms(broyden)= 0.46519E-01 rms(prec ) = 0.61446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2072 2.1642 2.1642 1.1012 1.1012 0.7494 0.5851 0.5851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21828.28681186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75367594 PAW double counting = 19044.61722322 -18900.24646721 entropy T*S EENTRO = 0.04921802 eigenvalues EBANDS = -2198.73586805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85584752 eV energy without entropy = -382.90506553 energy(sigma->0) = -382.87225352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1122529E-01 (-0.3435191E-02) number of electron 183.9999950 magnetization augmentation part 6.1421722 magnetization Broyden mixing: rms(total) = 0.39715E-01 rms(broyden)= 0.39654E-01 rms(prec ) = 0.51637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 2.6000 2.6000 1.1102 1.1102 0.9657 0.6502 0.6502 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21842.86693390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98995533 PAW double counting = 19041.62228264 -18897.21600545 entropy T*S EENTRO = 0.04944869 eigenvalues EBANDS = -2184.41655196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84462223 eV energy without entropy = -382.89407091 energy(sigma->0) = -382.86110512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.9232111E-02 (-0.1227571E-02) number of electron 183.9999950 magnetization augmentation part 6.1406673 magnetization Broyden mixing: rms(total) = 0.29770E-01 rms(broyden)= 0.29759E-01 rms(prec ) = 0.37630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2645 2.8091 2.6329 1.1133 1.1133 0.9376 0.7846 0.7846 0.6026 0.6026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21861.04219903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27251745 PAW double counting = 19032.92728397 -18888.48749972 entropy T*S EENTRO = 0.05058157 eigenvalues EBANDS = -2166.54925679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83539012 eV energy without entropy = -382.88597169 energy(sigma->0) = -382.85225064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5037684E-02 (-0.8438146E-03) number of electron 183.9999950 magnetization augmentation part 6.1378388 magnetization Broyden mixing: rms(total) = 0.19295E-01 rms(broyden)= 0.19284E-01 rms(prec ) = 0.25617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2994 3.2516 2.5499 1.2555 1.2555 0.9591 0.9591 0.9432 0.6564 0.6564 0.5069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21871.37634667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38419099 PAW double counting = 19016.33269712 -18871.88602350 entropy T*S EENTRO = 0.05023573 eigenvalues EBANDS = -2156.33836390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84042780 eV energy without entropy = -382.89066353 energy(sigma->0) = -382.85717304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9822127E-02 (-0.5683318E-03) number of electron 183.9999950 magnetization augmentation part 6.1387563 magnetization Broyden mixing: rms(total) = 0.16302E-01 rms(broyden)= 0.16219E-01 rms(prec ) = 0.20338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 3.6580 2.4735 1.6292 1.1775 1.1775 0.9355 0.9355 0.8985 0.6348 0.6348 0.4969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21880.93105082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45021733 PAW double counting = 18994.26155170 -18849.80409742 entropy T*S EENTRO = 0.05208700 eigenvalues EBANDS = -2146.87214014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85024993 eV energy without entropy = -382.90233692 energy(sigma->0) = -382.86761226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7496425E-02 (-0.2159992E-03) number of electron 183.9999950 magnetization augmentation part 6.1384073 magnetization Broyden mixing: rms(total) = 0.10703E-01 rms(broyden)= 0.10697E-01 rms(prec ) = 0.13270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 3.9995 2.4803 1.8849 1.0887 1.0887 1.1726 1.1726 1.0026 0.6347 0.6347 0.6630 0.5061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21886.97892486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49664873 PAW double counting = 18990.10573385 -18845.64632458 entropy T*S EENTRO = 0.05070580 eigenvalues EBANDS = -2140.87876773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85774635 eV energy without entropy = -382.90845215 energy(sigma->0) = -382.87464829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7935973E-02 (-0.1116488E-03) number of electron 183.9999950 magnetization augmentation part 6.1383954 magnetization Broyden mixing: rms(total) = 0.13056E-01 rms(broyden)= 0.13046E-01 rms(prec ) = 0.15234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4799 5.3813 2.4820 2.3737 1.2231 1.2231 1.1574 1.0821 1.0821 0.6518 0.6518 0.7183 0.7183 0.4941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21891.23467528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51729042 PAW double counting = 18988.75534579 -18844.29546274 entropy T*S EENTRO = 0.05197855 eigenvalues EBANDS = -2136.65334150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86568232 eV energy without entropy = -382.91766088 energy(sigma->0) = -382.88300851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7896830E-02 (-0.7990974E-04) number of electron 183.9999950 magnetization augmentation part 6.1380138 magnetization Broyden mixing: rms(total) = 0.70252E-02 rms(broyden)= 0.70188E-02 rms(prec ) = 0.81162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 5.9183 2.6633 2.4935 1.2881 1.2881 1.2207 0.9952 0.9952 0.6405 0.6405 0.9052 0.8168 0.4977 0.6419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21895.50501841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53119435 PAW double counting = 18988.13321868 -18843.67066672 entropy T*S EENTRO = 0.05088373 eigenvalues EBANDS = -2132.40637322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87357915 eV energy without entropy = -382.92446289 energy(sigma->0) = -382.89054040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5108937E-02 (-0.7174643E-04) number of electron 183.9999950 magnetization augmentation part 6.1380929 magnetization Broyden mixing: rms(total) = 0.46131E-02 rms(broyden)= 0.45716E-02 rms(prec ) = 0.54414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 6.1374 2.7783 2.5322 1.4491 1.4491 1.0383 1.0383 1.0042 1.0042 0.9739 0.6444 0.6444 0.4996 0.6530 0.6530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21896.53933289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52651696 PAW double counting = 18991.50857858 -18847.04595112 entropy T*S EENTRO = 0.05006444 eigenvalues EBANDS = -2131.37174649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87868809 eV energy without entropy = -382.92875253 energy(sigma->0) = -382.89537624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4477767E-02 (-0.2467328E-04) number of electron 183.9999950 magnetization augmentation part 6.1379449 magnetization Broyden mixing: rms(total) = 0.33456E-02 rms(broyden)= 0.33446E-02 rms(prec ) = 0.38728E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5653 6.7619 3.1875 2.3796 1.7625 1.7625 1.2196 1.0815 1.0815 0.9404 0.9404 0.6378 0.6378 0.4988 0.7421 0.7052 0.7052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21897.08953911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52246207 PAW double counting = 18996.34635007 -18851.88467397 entropy T*S EENTRO = 0.05030122 eigenvalues EBANDS = -2130.82124858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88316586 eV energy without entropy = -382.93346708 energy(sigma->0) = -382.89993293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3225737E-02 (-0.1503021E-04) number of electron 183.9999950 magnetization augmentation part 6.1378780 magnetization Broyden mixing: rms(total) = 0.21265E-02 rms(broyden)= 0.21254E-02 rms(prec ) = 0.24471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6466 7.4558 3.8492 2.4052 2.4052 1.3644 1.3644 1.1376 0.9469 0.9469 0.9740 0.9740 0.6393 0.6393 0.8727 0.7591 0.7591 0.4989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21897.58630418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51568341 PAW double counting = 18997.70556842 -18853.24376106 entropy T*S EENTRO = 0.05038572 eigenvalues EBANDS = -2130.32114633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88639160 eV energy without entropy = -382.93677732 energy(sigma->0) = -382.90318684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2354221E-02 (-0.1624828E-04) number of electron 183.9999950 magnetization augmentation part 6.1378768 magnetization Broyden mixing: rms(total) = 0.16095E-02 rms(broyden)= 0.16006E-02 rms(prec ) = 0.18736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6383 7.6284 4.0523 2.4213 2.4213 1.4377 1.4377 1.1539 1.1083 1.1083 0.9680 0.9680 0.8075 0.8075 0.6413 0.6413 0.4989 0.6937 0.6937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21897.83042601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51135851 PAW double counting = 18999.30015636 -18854.83836739 entropy T*S EENTRO = 0.05073618 eigenvalues EBANDS = -2130.07538590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88874582 eV energy without entropy = -382.93948200 energy(sigma->0) = -382.90565788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4645205E-03 (-0.1702929E-05) number of electron 183.9999950 magnetization augmentation part 6.1378564 magnetization Broyden mixing: rms(total) = 0.10222E-02 rms(broyden)= 0.10219E-02 rms(prec ) = 0.12077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6773 7.9825 4.4104 2.5343 2.5343 1.5150 1.5150 1.1799 1.0432 1.0432 1.0999 1.0999 0.9620 0.9620 0.6408 0.6408 0.4989 0.7673 0.7200 0.7200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21897.89193216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51064123 PAW double counting = 18998.69926387 -18854.23734396 entropy T*S EENTRO = 0.05063176 eigenvalues EBANDS = -2130.01365350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88921034 eV energy without entropy = -382.93984210 energy(sigma->0) = -382.90608759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6336053E-03 (-0.2558907E-05) number of electron 183.9999950 magnetization augmentation part 6.1378693 magnetization Broyden mixing: rms(total) = 0.44856E-03 rms(broyden)= 0.44605E-03 rms(prec ) = 0.54676E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6903 8.1736 4.7701 2.5715 2.5715 1.6111 1.6111 1.2879 1.2879 0.9868 0.9868 1.0760 1.0588 1.0588 0.6408 0.6408 0.4989 0.7686 0.7686 0.7184 0.7184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21897.92245649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50910938 PAW double counting = 18997.86981583 -18853.40768491 entropy T*S EENTRO = 0.05052698 eigenvalues EBANDS = -2129.98233717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88984394 eV energy without entropy = -382.94037093 energy(sigma->0) = -382.90668627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2556355E-03 (-0.7017618E-06) number of electron 183.9999950 magnetization augmentation part 6.1378717 magnetization Broyden mixing: rms(total) = 0.30822E-03 rms(broyden)= 0.30707E-03 rms(prec ) = 0.38008E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7089 8.2568 4.9642 2.7026 2.7026 1.7694 1.7694 1.2940 1.2940 1.0387 1.0387 1.1170 1.1170 1.0246 0.8978 0.8978 0.6407 0.6407 0.4989 0.7771 0.7219 0.7219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21897.95412078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50917947 PAW double counting = 18997.73823620 -18853.27613507 entropy T*S EENTRO = 0.05049906 eigenvalues EBANDS = -2129.95094089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89009958 eV energy without entropy = -382.94059864 energy(sigma->0) = -382.90693260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1793970E-03 (-0.5284444E-06) number of electron 183.9999950 magnetization augmentation part 6.1378579 magnetization Broyden mixing: rms(total) = 0.49750E-03 rms(broyden)= 0.49679E-03 rms(prec ) = 0.56890E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7487 8.4805 5.6214 3.0908 2.5163 1.9165 1.4820 1.4820 1.4040 1.4040 1.3393 0.9909 0.9909 0.9997 0.9997 0.6409 0.6409 0.4989 0.9097 0.8145 0.8145 0.7171 0.7171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21897.97113487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50919703 PAW double counting = 18997.18967959 -18852.72756694 entropy T*S EENTRO = 0.05045135 eigenvalues EBANDS = -2129.93408758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89027898 eV energy without entropy = -382.94073033 energy(sigma->0) = -382.90709609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8367028E-04 (-0.3512770E-06) number of electron 183.9999950 magnetization augmentation part 6.1378546 magnetization Broyden mixing: rms(total) = 0.22544E-03 rms(broyden)= 0.22496E-03 rms(prec ) = 0.25870E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7486 8.4807 5.8395 3.2572 2.5444 2.2042 1.5865 1.5865 1.3141 1.3141 1.4122 1.0281 1.0281 1.0101 1.0101 0.6409 0.6409 0.4989 0.8590 0.8590 0.8530 0.8071 0.7211 0.7211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21897.99206785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50952698 PAW double counting = 18997.36534055 -18852.90333292 entropy T*S EENTRO = 0.05049513 eigenvalues EBANDS = -2129.91350697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89036265 eV energy without entropy = -382.94085778 energy(sigma->0) = -382.90719436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4345309E-04 (-0.1975877E-06) number of electron 183.9999950 magnetization augmentation part 6.1378538 magnetization Broyden mixing: rms(total) = 0.24818E-03 rms(broyden)= 0.24691E-03 rms(prec ) = 0.27712E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7526 8.5524 6.0713 3.3753 2.4615 2.4615 1.6453 1.6453 1.3755 1.3755 1.2525 0.9966 0.9966 1.0504 1.0504 1.0750 1.0750 0.4989 0.6409 0.6409 0.7720 0.8016 0.8016 0.7230 0.7230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21898.00470298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50965313 PAW double counting = 18997.44559085 -18852.98364275 entropy T*S EENTRO = 0.05053965 eigenvalues EBANDS = -2129.90102642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89040610 eV energy without entropy = -382.94094575 energy(sigma->0) = -382.90725265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1755643E-04 (-0.1116597E-06) number of electron 183.9999950 magnetization augmentation part 6.1378559 magnetization Broyden mixing: rms(total) = 0.24536E-03 rms(broyden)= 0.24528E-03 rms(prec ) = 0.27259E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7621 8.5694 6.1903 3.6563 2.5662 2.5662 1.5857 1.5857 1.4337 1.2517 1.2517 1.2281 1.2281 1.0241 1.0241 1.1265 1.1265 0.4989 0.6409 0.6409 0.8838 0.8838 0.8234 0.8234 0.7222 0.7222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21898.00640575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50956885 PAW double counting = 18997.50047126 -18853.03851293 entropy T*S EENTRO = 0.05053546 eigenvalues EBANDS = -2129.89926298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89042366 eV energy without entropy = -382.94095912 energy(sigma->0) = -382.90726881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1772654E-04 (-0.9482619E-07) number of electron 183.9999950 magnetization augmentation part 6.1378592 magnetization Broyden mixing: rms(total) = 0.10317E-03 rms(broyden)= 0.10217E-03 rms(prec ) = 0.11035E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7688 8.6775 6.5406 4.1021 2.6047 2.6047 1.5551 1.5551 1.6303 1.1621 1.1621 1.2600 1.2600 1.1310 1.1310 1.0128 1.0128 0.6409 0.6409 0.4989 0.9811 0.9811 0.7215 0.7215 0.8063 0.8063 0.7888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21898.00965966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50950314 PAW double counting = 18997.46879540 -18853.00679006 entropy T*S EENTRO = 0.05050534 eigenvalues EBANDS = -2129.89597797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89044138 eV energy without entropy = -382.94094672 energy(sigma->0) = -382.90727649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6439534E-05 (-0.3781269E-07) number of electron 183.9999950 magnetization augmentation part 6.1378592 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15537.75147683 -Hartree energ DENC = -21898.01248717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50949933 PAW double counting = 18997.47888527 -18853.01688311 entropy T*S EENTRO = 0.05050584 eigenvalues EBANDS = -2129.89315041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89044782 eV energy without entropy = -382.94095366 energy(sigma->0) = -382.90728310 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5352 2 -57.3884 3 -57.9365 4 -57.6266 5 -57.5699 6 -58.0904 7 -93.0052 8 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-24.0333 2.00000 7 -23.5545 2.00000 8 -23.4978 2.00000 9 -20.6943 2.00000 10 -20.4750 2.00000 11 -20.3578 2.00000 12 -20.2884 2.00000 13 -19.5262 2.00000 14 -19.4197 2.00000 15 -17.3689 2.00000 16 -17.1941 2.00000 17 -16.8996 2.00000 18 -16.6643 2.00000 19 -16.4118 2.00000 20 -16.2405 2.00000 21 -13.7060 2.00000 22 -13.5511 2.00000 23 -13.3766 2.00000 24 -13.1678 2.00000 25 -12.7629 2.00000 26 -12.7394 2.00000 27 -12.5789 2.00000 28 -12.4695 2.00000 29 -12.2411 2.00000 30 -12.0354 2.00000 31 -11.6858 2.00000 32 -11.5937 2.00000 33 -11.4467 2.00000 34 -11.4009 2.00000 35 -11.3570 2.00000 36 -11.2933 2.00000 37 -10.5367 2.00000 38 -10.4857 2.00000 39 -10.3376 2.00000 40 -10.1457 2.00000 41 -10.0837 2.00000 42 -9.9313 2.00000 43 -9.8908 2.00000 44 -9.7513 2.00000 45 -9.7320 2.00000 46 -9.6415 2.00000 47 -9.5617 2.00000 48 -9.5362 2.00000 49 -9.4904 2.00000 50 -9.3810 2.00000 51 -9.2743 2.00000 52 -9.2223 2.00000 53 -9.1005 2.00000 54 -9.0482 2.00000 55 -9.0135 2.00000 56 -8.8657 2.00000 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-.193E+01 0.538E+01 -.429E+01 -.695E-04 0.254E-03 -.124E-03 ----------------------------------------------------------------------------------------------- 0.352E+02 -.557E+02 -.321E+02 -.995E-13 -.455E-12 -.369E-12 -.352E+02 0.557E+02 0.321E+02 0.339E-02 -.403E-02 -.876E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.72380 10.50471 5.10978 -0.033111 -0.004646 -0.012139 8.28454 7.90117 4.37957 0.000363 -0.020990 0.003247 4.37800 9.07959 3.62901 0.011178 0.002866 0.005803 19.21608 12.85879 7.08122 -0.147508 -0.400355 -0.010132 16.42020 11.69506 7.32398 -0.327771 0.016967 0.099977 17.58445 15.54972 7.07643 0.020239 -0.006204 -0.001710 8.33977 9.76491 4.48227 -0.083623 -0.011187 -0.014421 5.32514 10.67411 3.89642 -0.036931 -0.001719 -0.011597 11.06283 10.75389 5.61404 0.070524 -0.110774 0.005426 13.66055 9.44614 5.51882 -0.444372 -0.784958 -0.362279 11.49507 8.38082 7.50994 0.121992 0.265607 -0.280592 18.03132 11.57829 6.44050 0.172226 -0.033577 -0.403709 19.02835 14.56870 6.39733 0.100604 -0.216986 0.057476 18.81571 8.46121 6.30226 -0.031584 0.460529 0.166567 16.85930 6.45174 5.25010 0.055372 0.015334 0.066594 16.71190 7.36743 8.18178 0.018116 0.015704 0.060393 8.71874 10.42146 3.01369 -0.020303 0.002779 -0.028331 9.52215 10.18174 5.55323 -0.205077 0.047935 0.054106 6.05924 11.19671 2.48366 -0.014856 0.019092 -0.020237 4.26257 11.89412 4.30167 -0.038012 -0.003396 0.018526 17.79162 11.71360 4.79134 0.113147 0.353291 0.148998 18.53079 10.03816 6.71720 0.258161 -0.233188 0.036467 18.88586 14.32626 4.74643 0.028559 0.107578 -0.023148 20.44751 15.39340 6.63442 0.110676 0.257224 -0.086753 12.06588 9.45854 6.23409 0.141387 -0.057725 -0.089508 10.63620 9.16213 8.78528 -0.014502 0.007903 0.013332 14.03844 11.11597 5.41772 -0.279989 -0.292739 0.153957 17.44491 7.43993 6.58326 0.003764 -0.050015 -0.098590 17.77544 7.74482 9.47741 0.162782 -0.078651 0.076995 17.90923 5.19896 4.68791 0.000601 -0.004317 0.022192 6.37695 9.93223 5.98726 -0.002665 0.000668 -0.000824 6.96120 11.52081 5.47221 0.005113 -0.001190 -0.005446 7.95439 10.82877 2.55396 0.011560 -0.006181 0.000791 8.12916 7.43989 5.36666 -0.004007 0.005808 -0.002537 9.23569 7.51918 3.97803 -0.002571 0.005790 0.001625 7.48134 7.55975 3.70878 -0.000406 -0.003283 -0.000754 3.58235 9.20407 2.87879 -0.003096 0.001104 -0.006246 3.91182 8.72605 4.56248 0.000034 0.004573 -0.004694 5.04940 8.28239 3.27567 -0.004302 -0.001862 -0.001981 5.50207 11.65428 1.83360 0.010823 -0.011006 0.021741 3.41127 11.64550 4.69363 0.026596 -0.001014 -0.009477 11.55530 11.14117 4.26573 -0.147405 -0.000387 -0.005353 11.05813 11.92711 6.54396 0.005894 -0.034584 -0.046565 14.46419 8.49624 6.36796 0.026952 0.217712 -0.127620 13.79017 8.97205 4.07556 -0.180026 0.012519 0.418119 10.56084 7.40228 6.89657 -0.084613 -0.110085 0.072237 12.70270 7.71902 8.07944 -0.032929 -0.011104 0.012131 9.68787 9.49264 8.60933 0.083908 0.002774 0.057930 11.12431 9.77440 9.43926 -0.085541 -0.064149 -0.081856 14.90830 11.30599 4.94276 0.434873 0.524649 -0.208983 13.98207 11.56051 6.32978 0.284372 0.348836 -0.001089 18.97477 12.83787 8.15897 0.384038 0.148920 0.043489 20.23578 12.47788 6.90450 0.078913 0.247856 0.161169 18.16768 12.53868 4.39323 -0.214940 -0.343053 0.281448 16.38070 11.57040 8.43208 0.219975 0.094149 -0.602313 16.02187 10.77630 6.85127 -0.663688 0.293115 0.418830 15.84878 12.60018 7.00928 0.115498 -0.549473 0.214817 17.56258 16.55789 6.63544 -0.005859 0.024946 -0.011747 17.64514 15.66434 8.16975 0.019346 -0.008637 0.009090 16.62002 15.07204 6.84926 0.016745 -0.029169 -0.017241 19.11955 15.07581 4.17634 -0.012740 0.003562 -0.058261 20.45008 16.08278 7.31282 0.047208 0.112937 0.046704 19.15177 8.38041 4.85282 0.021367 -0.068690 -0.071495 19.98742 8.07290 7.13100 0.063805 -0.103714 0.004058 15.60872 5.81373 5.74384 -0.030506 -0.022387 0.010530 16.61416 7.31236 4.06144 -0.005521 0.018742 -0.026154 15.60829 8.36013 8.30587 0.000681 0.000328 0.018199 16.18944 5.98102 8.35262 0.011415 -0.013022 -0.000073 17.95896 8.71894 9.70810 0.006672 -0.062432 -0.004246 18.58669 7.16276 9.68583 -0.091230 0.099962 -0.019278 18.64802 5.42167 4.02474 -0.005870 -0.004592 0.002972 18.19482 4.44150 5.30573 -0.009928 0.019678 -0.028560 ----------------------------------------------------------------------------------- total drift: 0.003016 -0.030655 -0.024521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8904478215 eV energy without entropy= -382.9409536574 energy(sigma->0) = -382.90728310 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.493 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.673 1.504 0.013 2.190 5 0.671 1.502 0.017 2.190 6 0.671 1.505 0.017 2.193 7 0.667 0.963 0.336 1.967 8 0.672 0.959 0.318 1.949 9 0.679 0.962 0.269 1.910 10 0.682 0.985 0.237 1.905 11 0.679 0.980 0.233 1.891 12 0.669 0.971 0.343 1.982 13 0.673 0.966 0.323 1.962 14 0.674 0.963 0.272 1.908 15 0.679 0.980 0.235 1.894 16 0.680 0.982 0.238 1.900 17 1.244 2.950 0.010 4.204 18 1.237 2.975 0.005 4.217 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.244 2.937 0.010 4.191 22 1.233 2.978 0.004 4.215 23 1.243 2.951 0.010 4.204 24 1.246 2.948 0.011 4.204 25 0.974 2.189 0.006 3.169 26 0.963 2.233 0.014 3.209 27 0.977 2.233 0.016 3.226 28 0.975 2.195 0.006 3.175 29 0.961 2.240 0.014 3.215 30 0.964 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.150 0.001 0.000 0.151 45 0.148 0.001 0.000 0.149 46 0.153 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.160 0.004 0.000 0.164 50 0.163 0.004 0.000 0.167 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.146 0.006 0.000 0.152 55 0.158 0.002 0.000 0.160 56 0.160 0.002 0.000 0.163 57 0.159 0.002 0.000 0.161 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.153 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 563063. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8031. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 712.134 User time (sec): 637.046 System time (sec): 75.087 Elapsed time (sec): 713.366 Maximum memory used (kb): 1304532. Average memory used (kb): N/A Minor page faults: 369201 Major page faults: 0 Voluntary context switches: 13183